[4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate

C18H17FO4 — CID 7568336

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCC(=O)c2ccc(F)cc2)c(O)c1
InChIInChI=1S/C18H17FO4/c1-12-4-9-15(17(21)11-12)18(22)23-10-2-3-16(20)13-5-7-14(19)8-6-13/h4-9,11,21H,2-3,10H2,1H3
InChIKeyCVDUJWRMCJKSPU-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.66
Rot. Bonds6

About [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate

[4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate (PubChem CID 7568336) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate
PubChem CID7568336
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCC(=O)c2ccc(F)cc2)c(O)c1
InChIInChI=1S/C18H17FO4/c1-12-4-9-15(17(21)11-12)18(22)23-10-2-3-16(20)13-5-7-14(19)8-6-13/h4-9,11,21H,2-3,10H2,1H3
InChIKeyCVDUJWRMCJKSPU-UHFFFAOYSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)methyl 2-hydroxy-4-methylbenzoate
CID 7290825
[4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849743
4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
CID 60642957
[2-(4-acetamidophenyl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567867
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835
3-(2-fluoro-5-methylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 64853662
amino 2-hydroxy-4-methylbenzoate
CID 174368722
[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483482
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 3545417

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate (CID 7568336) is [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCCCC(=O)c2ccc(F)cc2)c(O)c1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is CVDUJWRMCJKSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-12-4-9-15(17(21)11-12)18(22)23-10-2-3-16(20)13-5-7-14(19)8-6-13/h4-9,11,21H,2-3,10H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate?
[4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 316.33 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 7568336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).